N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide

C20H24ClN9O3S — CID 59548408

About N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide

N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide (PubChem CID 59548408) has the molecular formula C20H24ClN9O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide
• PubChem CID: 59548408
• Molecular Formula: C20H24ClN9O3S
• Molecular Weight: 505.99 g/mol
• Exact Mass: 505.14
• IUPAC Name: N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide
• SMILES: Cc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1
• InChI: InChI=1S/C20H24ClN9O3S/c1-12-25-19(28-20(22)26-12)15-7-13(11-30-3-5-33-6-4-30)9-24-18(15)27-14-8-16(17(21)23-10-14)29-34(2,31)32/h7-10,29H,3-6,11H2,1-2H3,(H,24,27)(H2,22,25,26,28)
• InChIKey: GNMXQROCYSRVEQ-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 161.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.99
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide (CID 59548408) is N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide is Cc1nc(N)nc(-c2cc(CN3CCOCC3)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1.

What is the InChIKey of N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide?

The InChIKey is GNMXQROCYSRVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN9O3S/c1-12-25-19(28-20(22)26-12)15-7-13(11-30-3-5-33-6-4-30)9-24-18(15)27-14-8-16(17(21)23-10-14)29-34(2,31)32/h7-10,29H,3-6,11H2,1-2H3,(H,24,27)(H2,22,25,26,28).

What are the key properties of N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide?

N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide has a molecular weight of 505.99 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-2-chloro-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 59548408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).